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	hartrees
Energy at 0K	-613.872721
Energy at 298.15K
HF Energy	-613.872721
Nuclear repulsion energy	197.935432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3416	3089	6.34	67.98	0.74	0.85
2	A'	3410	3084	9.96	76.63	0.70	0.82
3	A'	3335	3016	11.56	174.43	0.21	0.35
4	A'	3323	3005	5.30	33.70	0.27	0.43
5	A'	3316	2999	3.01	45.80	0.27	0.42
6	A'	1869	1690	8.77	403.30	0.27	0.43
7	A'	1800	1628	32.33	9.06	0.37	0.54
8	A'	1586	1434	0.53	74.98	0.42	0.59
9	A'	1532	1386	5.24	6.38	0.48	0.65
10	A'	1438	1301	0.79	49.21	0.32	0.49
11	A'	1346	1217	56.51	13.87	0.39	0.56
12	A'	1136	1027	6.46	7.19	0.53	0.69
13	A'	973	880	12.99	1.14	0.35	0.52
14	A'	675	610	27.00	14.16	0.16	0.27
15	A'	566	512	2.54	7.27	0.62	0.76
16	A'	423	383	1.38	4.15	0.75	0.86
17	A'	264	239	0.31	2.80	0.73	0.84
18	A"	1114	1008	15.80	5.97	0.75	0.86
19	A"	1077	974	62.54	5.62	0.75	0.86
20	A"	1045	945	51.69	7.12	0.75	0.86
21	A"	837	757	0.63	11.25	0.75	0.86
22	A"	738	668	0.04	3.61	0.75	0.86
23	A"	453	410	11.39	2.59	0.75	0.86
24	A"	146	132	0.47	2.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.293	1.866
C2	0.000	0.581
C3	1.375	0.062
C4	1.749	-1.204
Cl5	-1.303	-0.589
H6	0.496	2.596
H7	-1.305	2.223
H8	2.125	0.835
H9	2.793	-1.461
H10	1.047	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3178	2.4573	3.6869	2.6544	1.0749	1.0726	2.6289	4.5380	4.1065
C2	1.3178		1.4702	2.4990	1.7510	2.0751	2.0971	2.1404	3.4598	2.8000
C3	2.4573	1.4702		1.3197	2.7562	2.6825	3.4427	1.0771	2.0806	2.1035
C4	3.6869	2.4990	1.3197		3.1132	4.0012	4.5899	2.0733	1.0748	1.0734
Cl5	2.6544	1.7510	2.7562	3.1132		3.6578	2.8120	3.7121	4.1872	2.7491
H6	1.0749	2.0751	2.6825	4.0012	3.6578		1.8386	2.3991	4.6625	4.6446
H7	1.0726	2.0971	3.4427	4.5899	2.8120	1.8386		3.7000	5.5101	4.8474
H8	2.6289	2.1404	1.0771	2.0733	3.7121	2.3991	3.7000		2.3917	3.0480
H9	4.5380	3.4598	2.0806	1.0748	4.1872	4.6625	5.5101	2.3917		1.8313
H10	4.1065	2.8000	2.1035	1.0734	2.7491	4.6446	4.8474	3.0480	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.529	C1	C2	Cl5	119.078
C2	C1	H6	119.934	C2	C1	H7	122.295
C2	C3	C4	127.127	C2	C3	H8	113.441
C3	C2	Cl5	117.393	C3	C4	H9	120.328
C3	C4	H10	122.706	C4	C3	H8	119.432
H6	C1	H7	117.771	H9	C4	H10	116.967

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.392
2	C	-0.080
3	C	-0.204
4	C	-0.423
5	Cl	-0.116
6	H	0.240
7	H	0.259
8	H	0.225
9	H	0.232
10	H	0.259

	x	y	z	Total
	1.497	1.072	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	8.461	-1.363	0.000
y	-1.363	12.056	0.000
z	0.000	0.000	3.578

<r²>	153.332
(<r²>)^1/2	12.383

All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)